3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide

C21H19N7O5 — CID 91295072

IUPAC3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide
SMILESO=C(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)NCCNC1=C2C=CC=CC2C(=O)N=N1
InChIInChI=1S/C21H19N7O5/c29-17(22-11-12-23-20-15-3-1-2-4-16(15)21(30)26-25-20)9-10-18-24-19(27-33-18)13-5-7-14(8-6-13)28(31)32/h1-8,16,23H,9-12H2,(H,22,29)
InChIKeyMVEXBJGNMJEJAU-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.23
Rot. Bonds9

About 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide

3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide (PubChem CID 91295072) has the molecular formula C21H19N7O5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide.

Molecular Properties

Compound Name3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide
PubChem CID91295072
Molecular FormulaC21H19N7O5
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC Name3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide
SMILESO=C(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)NCCNC1=C2C=CC=CC2C(=O)N=N1
InChIInChI=1S/C21H19N7O5/c29-17(22-11-12-23-20-15-3-1-2-4-16(15)21(30)26-25-20)9-10-18-24-19(27-33-18)13-5-7-14(8-6-13)28(31)32/h1-8,16,23H,9-12H2,(H,22,29)
InChIKeyMVEXBJGNMJEJAU-UHFFFAOYSA-N
XLogP2.23
TPSA164.98 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 90853501
N-[2,2-dimethyl-3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 91269483
3-[3-[4-(methanesulfonamido)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 90773794
N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-(4-propoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 91576431
3-[3-[6-(dimethylamino)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
CID 162293229
3-[3-(3-ethylphenyl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide
CID 91537988
4-[3-(3,5-dichlorophenyl)-1,2,4-oxadiazol-5-yl]-N-[4-[(4-oxo-4aH-phthalazin-1-yl)amino]butyl]butanamide
CID 91002925
3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
CID 162299669
N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-3-[3-[5-(propanoylamino)thiophen-3-yl]-1,2,4-oxadiazol-5-yl]propanamide
CID 91435045
3-[3-(5-amino-1-methylpyrazol-4-yl)-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
CID 162299644
N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]-4-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]butanamide
CID 91548276
3-[3-[1-(2-ethoxyethyl)pyrrol-2-yl]-1,2,4-oxadiazol-5-yl]-N-[3-[(4-oxo-4aH-phthalazin-1-yl)amino]propyl]propanamide;hydrochloride
CID 162292250

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide?
The IUPAC name of 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide (CID 91295072) is 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide.
What is the SMILES notation for 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide?
The canonical SMILES for 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide is O=C(CCc1nc(-c2ccc([N+](=O)[O-])cc2)no1)NCCNC1=C2C=CC=CC2C(=O)N=N1.
What is the InChIKey of 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide?
The InChIKey is MVEXBJGNMJEJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O5/c29-17(22-11-12-23-20-15-3-1-2-4-16(15)21(30)26-25-20)9-10-18-24-19(27-33-18)13-5-7-14(8-6-13)28(31)32/h1-8,16,23H,9-12H2,(H,22,29).
What are the key properties of 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide?
3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide has a molecular weight of 449.43 g/mol, XLogP of 2.23, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]-N-[2-[(4-oxo-4aH-phthalazin-1-yl)amino]ethyl]propanamide is sourced from PubChem (CID 91295072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).